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BDBM50339350 (R)-trans-(2R,5S,8S,11S,14S,17S,20R,25R,28R,31S)-31-((1H-imidazol-5-yl)methyl)-8-((1H-indol-3-yl)methyl)-11-(2-amino-2-oxoethyl)-N-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-25-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-2,17-dibenzyl-5-(3-guanidinopropyl)-14-methyl-3,6,9,12,15,18,26,29,33-nonaoxo-22,23,35-trithia-1,4,7,10,13,16,19,27,30-nonaazabicyclo[26.4.4]hexatriacontane-20-carboxamide::CHEMBL1688104

SMILES: C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2C[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSCC2=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1

InChI Key: InChIKey=LJABAIOSDNQOHO-FBOVWTABSA-N

Data: 4 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50339350   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Melanocortin receptor 1


(Mus musculus)		BDBM50339350
PNG
((R)-trans-(2R,5S,8S,11S,14S,17S,20R,25R,28R,31S)-3...)
Show SMILES C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2C[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSCC2=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r,wU:27.29,13.13,1.0,76.81,90.96,wD:5.5,58.61,67.109,48.51,38.40,72.93,105.113,(14.42,-13.56,;13.1,-12.77,;13.11,-11.22,;14.46,-10.47,;15.78,-11.26,;14.48,-8.94,;13.15,-8.14,;11.8,-8.9,;11.79,-10.44,;10.48,-8.11,;15.82,-8.18,;15.84,-6.63,;14.52,-5.85,;17.18,-5.88,;18.51,-6.67,;18.49,-8.21,;17.24,-9.1,;17.69,-10.58,;19.23,-10.6,;20.25,-11.75,;21.77,-11.46,;22.27,-9.99,;21.25,-8.83,;19.73,-9.13,;17.21,-4.34,;18.55,-3.58,;19.87,-4.38,;18.57,-2.05,;19.9,-1.26,;19.88,.28,;21.22,1.06,;21.2,2.6,;22.53,3.39,;23.87,2.62,;22.52,4.93,;17.24,-1.28,;15.89,-2.04,;15.88,-3.59,;14.56,-1.27,;14.57,.28,;15.9,1.03,;17.22,.26,;18.56,1.01,;18.56,2.55,;17.23,3.33,;15.9,2.56,;13.21,-2.03,;11.88,-1.25,;10.54,-2.02,;10.53,-.48,;11.79,.41,;13.24,-.08,;14.16,1.15,;13.27,2.41,;11.8,1.95,;9.21,-1.24,;7.87,-2.02,;6.54,-1.26,;7.87,-3.56,;9.21,-4.33,;10.53,-3.56,;11.86,-4.34,;13.2,-3.57,;14.54,-4.36,;6.54,-4.34,;5.21,-3.58,;5.2,-2.04,;3.87,-4.36,;3.88,-5.9,;5.22,-6.65,;6.27,-10.52,;7.59,-11.31,;7.57,-12.85,;8.94,-13.57,;8.99,-15.11,;7.69,-15.93,;10.37,-15.82,;10.32,-17.37,;11.63,-18.17,;12.99,-17.43,;14.3,-18.24,;14.26,-19.79,;12.91,-20.52,;11.59,-19.71,;11.72,-15.07,;11.75,-13.52,;10.42,-12.73,;6.25,-13.63,;6.27,-15.17,;4.9,-12.88,;3.58,-13.66,;3.6,-15.2,;2.27,-15.98,;.94,-15.22,;-.39,-16,;-.37,-17.54,;-1.69,-18.33,;.98,-18.3,;2.3,-17.51,;2.24,-12.91,;.92,-13.69,;2.22,-11.37,;2.54,-3.59,;1.21,-4.37,;1.22,-5.91,;-.12,-3.61,;-.13,-2.07,;-1.46,-4.39,;-2.79,-3.62,;-2.79,-2.08,;-4.12,-1.32,;-5.45,-2.1,;-6.79,-1.33,;-5.44,-3.64,;-4.1,-4.39,)|
Show InChI InChI=1S/C77H94N20O15S3/c1-42-67(103)91-57(29-43-11-4-2-5-12-43)71(107)96-62(74(110)90-56(66(80)102)28-46-20-24-51(99)25-21-46)39-115-114-38-61(94-68(104)53(78)27-45-18-22-50(98)23-19-45)75(111)95-60-37-113-40-65(101)97(36-49(88-73(60)109)32-48-35-83-41-86-48)63(30-44-13-6-3-7-14-44)76(112)89-55(17-10-26-84-77(81)82)69(105)92-58(31-47-34-85-54-16-9-8-15-52(47)54)72(108)93-59(33-64(79)100)70(106)87-42/h2-9,11-16,18-25,34-35,41-42,49,53,55-63,85,98-99H,10,17,26-33,36-40,78H2,1H3,(H2,79,100)(H2,80,102)(H,83,86)(H,87,106)(H,88,109)(H,89,112)(H,90,110)(H,91,103)(H,92,105)(H,93,108)(H,94,104)(H,95,111)(H,96,107)(H4,81,82,84)/t42-,49-,53-,55-,56-,57-,58-,59-,60-,61-,62-,63+/m0/s1
KEGG

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 190n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at mouse melanocortin 1 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay

J Med Chem 54: 1379-90 (2011)


Article DOI: 10.1021/jm101425m
BindingDB Entry DOI: 10.7270/Q2FB537C
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Mus musculus)		BDBM50339350
PNG
((R)-trans-(2R,5S,8S,11S,14S,17S,20R,25R,28R,31S)-3...)
Show SMILES C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2C[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSCC2=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r,wU:27.29,13.13,1.0,76.81,90.96,wD:5.5,58.61,67.109,48.51,38.40,72.93,105.113,(14.42,-13.56,;13.1,-12.77,;13.11,-11.22,;14.46,-10.47,;15.78,-11.26,;14.48,-8.94,;13.15,-8.14,;11.8,-8.9,;11.79,-10.44,;10.48,-8.11,;15.82,-8.18,;15.84,-6.63,;14.52,-5.85,;17.18,-5.88,;18.51,-6.67,;18.49,-8.21,;17.24,-9.1,;17.69,-10.58,;19.23,-10.6,;20.25,-11.75,;21.77,-11.46,;22.27,-9.99,;21.25,-8.83,;19.73,-9.13,;17.21,-4.34,;18.55,-3.58,;19.87,-4.38,;18.57,-2.05,;19.9,-1.26,;19.88,.28,;21.22,1.06,;21.2,2.6,;22.53,3.39,;23.87,2.62,;22.52,4.93,;17.24,-1.28,;15.89,-2.04,;15.88,-3.59,;14.56,-1.27,;14.57,.28,;15.9,1.03,;17.22,.26,;18.56,1.01,;18.56,2.55,;17.23,3.33,;15.9,2.56,;13.21,-2.03,;11.88,-1.25,;10.54,-2.02,;10.53,-.48,;11.79,.41,;13.24,-.08,;14.16,1.15,;13.27,2.41,;11.8,1.95,;9.21,-1.24,;7.87,-2.02,;6.54,-1.26,;7.87,-3.56,;9.21,-4.33,;10.53,-3.56,;11.86,-4.34,;13.2,-3.57,;14.54,-4.36,;6.54,-4.34,;5.21,-3.58,;5.2,-2.04,;3.87,-4.36,;3.88,-5.9,;5.22,-6.65,;6.27,-10.52,;7.59,-11.31,;7.57,-12.85,;8.94,-13.57,;8.99,-15.11,;7.69,-15.93,;10.37,-15.82,;10.32,-17.37,;11.63,-18.17,;12.99,-17.43,;14.3,-18.24,;14.26,-19.79,;12.91,-20.52,;11.59,-19.71,;11.72,-15.07,;11.75,-13.52,;10.42,-12.73,;6.25,-13.63,;6.27,-15.17,;4.9,-12.88,;3.58,-13.66,;3.6,-15.2,;2.27,-15.98,;.94,-15.22,;-.39,-16,;-.37,-17.54,;-1.69,-18.33,;.98,-18.3,;2.3,-17.51,;2.24,-12.91,;.92,-13.69,;2.22,-11.37,;2.54,-3.59,;1.21,-4.37,;1.22,-5.91,;-.12,-3.61,;-.13,-2.07,;-1.46,-4.39,;-2.79,-3.62,;-2.79,-2.08,;-4.12,-1.32,;-5.45,-2.1,;-6.79,-1.33,;-5.44,-3.64,;-4.1,-4.39,)|
Show InChI InChI=1S/C77H94N20O15S3/c1-42-67(103)91-57(29-43-11-4-2-5-12-43)71(107)96-62(74(110)90-56(66(80)102)28-46-20-24-51(99)25-21-46)39-115-114-38-61(94-68(104)53(78)27-45-18-22-50(98)23-19-45)75(111)95-60-37-113-40-65(101)97(36-49(88-73(60)109)32-48-35-83-41-86-48)63(30-44-13-6-3-7-14-44)76(112)89-55(17-10-26-84-77(81)82)69(105)92-58(31-47-34-85-54-16-9-8-15-52(47)54)72(108)93-59(33-64(79)100)70(106)87-42/h2-9,11-16,18-25,34-35,41-42,49,53,55-63,85,98-99H,10,17,26-33,36-40,78H2,1H3,(H2,79,100)(H2,80,102)(H,83,86)(H,87,106)(H,88,109)(H,89,112)(H,90,110)(H,91,103)(H,92,105)(H,93,108)(H,94,104)(H,95,111)(H,96,107)(H4,81,82,84)/t42-,49-,53-,55-,56-,57-,58-,59-,60-,61-,62-,63+/m0/s1
Reactome pathway
KEGG

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UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/an/a 3.90E+3n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at mouse melanocortin 3 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay

J Med Chem 54: 1379-90 (2011)


Article DOI: 10.1021/jm101425m
BindingDB Entry DOI: 10.7270/Q2FB537C
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Mus musculus (Mouse))		BDBM50339350
PNG
((R)-trans-(2R,5S,8S,11S,14S,17S,20R,25R,28R,31S)-3...)
Show SMILES C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2C[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSCC2=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r,wU:27.29,13.13,1.0,76.81,90.96,wD:5.5,58.61,67.109,48.51,38.40,72.93,105.113,(14.42,-13.56,;13.1,-12.77,;13.11,-11.22,;14.46,-10.47,;15.78,-11.26,;14.48,-8.94,;13.15,-8.14,;11.8,-8.9,;11.79,-10.44,;10.48,-8.11,;15.82,-8.18,;15.84,-6.63,;14.52,-5.85,;17.18,-5.88,;18.51,-6.67,;18.49,-8.21,;17.24,-9.1,;17.69,-10.58,;19.23,-10.6,;20.25,-11.75,;21.77,-11.46,;22.27,-9.99,;21.25,-8.83,;19.73,-9.13,;17.21,-4.34,;18.55,-3.58,;19.87,-4.38,;18.57,-2.05,;19.9,-1.26,;19.88,.28,;21.22,1.06,;21.2,2.6,;22.53,3.39,;23.87,2.62,;22.52,4.93,;17.24,-1.28,;15.89,-2.04,;15.88,-3.59,;14.56,-1.27,;14.57,.28,;15.9,1.03,;17.22,.26,;18.56,1.01,;18.56,2.55,;17.23,3.33,;15.9,2.56,;13.21,-2.03,;11.88,-1.25,;10.54,-2.02,;10.53,-.48,;11.79,.41,;13.24,-.08,;14.16,1.15,;13.27,2.41,;11.8,1.95,;9.21,-1.24,;7.87,-2.02,;6.54,-1.26,;7.87,-3.56,;9.21,-4.33,;10.53,-3.56,;11.86,-4.34,;13.2,-3.57,;14.54,-4.36,;6.54,-4.34,;5.21,-3.58,;5.2,-2.04,;3.87,-4.36,;3.88,-5.9,;5.22,-6.65,;6.27,-10.52,;7.59,-11.31,;7.57,-12.85,;8.94,-13.57,;8.99,-15.11,;7.69,-15.93,;10.37,-15.82,;10.32,-17.37,;11.63,-18.17,;12.99,-17.43,;14.3,-18.24,;14.26,-19.79,;12.91,-20.52,;11.59,-19.71,;11.72,-15.07,;11.75,-13.52,;10.42,-12.73,;6.25,-13.63,;6.27,-15.17,;4.9,-12.88,;3.58,-13.66,;3.6,-15.2,;2.27,-15.98,;.94,-15.22,;-.39,-16,;-.37,-17.54,;-1.69,-18.33,;.98,-18.3,;2.3,-17.51,;2.24,-12.91,;.92,-13.69,;2.22,-11.37,;2.54,-3.59,;1.21,-4.37,;1.22,-5.91,;-.12,-3.61,;-.13,-2.07,;-1.46,-4.39,;-2.79,-3.62,;-2.79,-2.08,;-4.12,-1.32,;-5.45,-2.1,;-6.79,-1.33,;-5.44,-3.64,;-4.1,-4.39,)|
Show InChI InChI=1S/C77H94N20O15S3/c1-42-67(103)91-57(29-43-11-4-2-5-12-43)71(107)96-62(74(110)90-56(66(80)102)28-46-20-24-51(99)25-21-46)39-115-114-38-61(94-68(104)53(78)27-45-18-22-50(98)23-19-45)75(111)95-60-37-113-40-65(101)97(36-49(88-73(60)109)32-48-35-83-41-86-48)63(30-44-13-6-3-7-14-44)76(112)89-55(17-10-26-84-77(81)82)69(105)92-58(31-47-34-85-54-16-9-8-15-52(47)54)72(108)93-59(33-64(79)100)70(106)87-42/h2-9,11-16,18-25,34-35,41-42,49,53,55-63,85,98-99H,10,17,26-33,36-40,78H2,1H3,(H2,79,100)(H2,80,102)(H,83,86)(H,87,106)(H,88,109)(H,89,112)(H,90,110)(H,91,103)(H,92,105)(H,93,108)(H,94,104)(H,95,111)(H,96,107)(H4,81,82,84)/t42-,49-,53-,55-,56-,57-,58-,59-,60-,61-,62-,63+/m0/s1
UniProtKB/SwissProt

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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/an/a 305n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at mouse melanocortin 5 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay

J Med Chem 54: 1379-90 (2011)


Article DOI: 10.1021/jm101425m
BindingDB Entry DOI: 10.7270/Q2FB537C
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)		BDBM50339350
PNG
((R)-trans-(2R,5S,8S,11S,14S,17S,20R,25R,28R,31S)-3...)
Show SMILES C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2C[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSCC2=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r,wU:27.29,13.13,1.0,76.81,90.96,wD:5.5,58.61,67.109,48.51,38.40,72.93,105.113,(14.42,-13.56,;13.1,-12.77,;13.11,-11.22,;14.46,-10.47,;15.78,-11.26,;14.48,-8.94,;13.15,-8.14,;11.8,-8.9,;11.79,-10.44,;10.48,-8.11,;15.82,-8.18,;15.84,-6.63,;14.52,-5.85,;17.18,-5.88,;18.51,-6.67,;18.49,-8.21,;17.24,-9.1,;17.69,-10.58,;19.23,-10.6,;20.25,-11.75,;21.77,-11.46,;22.27,-9.99,;21.25,-8.83,;19.73,-9.13,;17.21,-4.34,;18.55,-3.58,;19.87,-4.38,;18.57,-2.05,;19.9,-1.26,;19.88,.28,;21.22,1.06,;21.2,2.6,;22.53,3.39,;23.87,2.62,;22.52,4.93,;17.24,-1.28,;15.89,-2.04,;15.88,-3.59,;14.56,-1.27,;14.57,.28,;15.9,1.03,;17.22,.26,;18.56,1.01,;18.56,2.55,;17.23,3.33,;15.9,2.56,;13.21,-2.03,;11.88,-1.25,;10.54,-2.02,;10.53,-.48,;11.79,.41,;13.24,-.08,;14.16,1.15,;13.27,2.41,;11.8,1.95,;9.21,-1.24,;7.87,-2.02,;6.54,-1.26,;7.87,-3.56,;9.21,-4.33,;10.53,-3.56,;11.86,-4.34,;13.2,-3.57,;14.54,-4.36,;6.54,-4.34,;5.21,-3.58,;5.2,-2.04,;3.87,-4.36,;3.88,-5.9,;5.22,-6.65,;6.27,-10.52,;7.59,-11.31,;7.57,-12.85,;8.94,-13.57,;8.99,-15.11,;7.69,-15.93,;10.37,-15.82,;10.32,-17.37,;11.63,-18.17,;12.99,-17.43,;14.3,-18.24,;14.26,-19.79,;12.91,-20.52,;11.59,-19.71,;11.72,-15.07,;11.75,-13.52,;10.42,-12.73,;6.25,-13.63,;6.27,-15.17,;4.9,-12.88,;3.58,-13.66,;3.6,-15.2,;2.27,-15.98,;.94,-15.22,;-.39,-16,;-.37,-17.54,;-1.69,-18.33,;.98,-18.3,;2.3,-17.51,;2.24,-12.91,;.92,-13.69,;2.22,-11.37,;2.54,-3.59,;1.21,-4.37,;1.22,-5.91,;-.12,-3.61,;-.13,-2.07,;-1.46,-4.39,;-2.79,-3.62,;-2.79,-2.08,;-4.12,-1.32,;-5.45,-2.1,;-6.79,-1.33,;-5.44,-3.64,;-4.1,-4.39,)|
Show InChI InChI=1S/C77H94N20O15S3/c1-42-67(103)91-57(29-43-11-4-2-5-12-43)71(107)96-62(74(110)90-56(66(80)102)28-46-20-24-51(99)25-21-46)39-115-114-38-61(94-68(104)53(78)27-45-18-22-50(98)23-19-45)75(111)95-60-37-113-40-65(101)97(36-49(88-73(60)109)32-48-35-83-41-86-48)63(30-44-13-6-3-7-14-44)76(112)89-55(17-10-26-84-77(81)82)69(105)92-58(31-47-34-85-54-16-9-8-15-52(47)54)72(108)93-59(33-64(79)100)70(106)87-42/h2-9,11-16,18-25,34-35,41-42,49,53,55-63,85,98-99H,10,17,26-33,36-40,78H2,1H3,(H2,79,100)(H2,80,102)(H,83,86)(H,87,106)(H,88,109)(H,89,112)(H,90,110)(H,91,103)(H,92,105)(H,93,108)(H,94,104)(H,95,111)(H,96,107)(H4,81,82,84)/t42-,49-,53-,55-,56-,57-,58-,59-,60-,61-,62-,63+/m0/s1
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n/an/an/an/a 350n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay

J Med Chem 54: 1379-90 (2011)


Article DOI: 10.1021/jm101425m
BindingDB Entry DOI: 10.7270/Q2FB537C
More data for this
Ligand-Target Pair